Information card for entry 1549942

Structure parameters

• Chemical name: 2-fluoro-1,3-bis(4-methylphenyl)-1,3-propandione
• Formula: C17 H15 F O2
• Calculated formula: C17 H15 F O2
• SMILES: FC(C(=O)c1ccc(cc1)C)C(=O)c1ccc(cc1)C
• Title of publication: A quantitative reactivity scale for electrophilic fluorinating reagents.
• Authors of publication: Rozatian, Neshat; Ashworth, Ian W.; Sandford, Graham; Hodgson, David R. W.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 46
• Pages of publication: 8692 - 8702
• a: 8.5592 ± 0.0005 Å
• b: 12.9739 ± 0.0008 Å
• c: 12.3376 ± 0.0008 Å
• α: 90°
• β: 102.407 ± 0.0017°
• γ: 90°
• Cell volume: 1338.05 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No